ethanimidoyl 3-[[5-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]benzenecarboximidothioate

C22H26N8S — CID 123988052

IUPACethanimidoyl 3-[[5-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]benzenecarboximidothioate
SMILES[H]/N=C(\S/C(C)=N/[H])c1cccc(Nc2ncnn3ccc(CN4CC5CNCC5C4)c23)c1
InChIInChI=1S/C22H26N8S/c1-14(23)31-21(24)15-3-2-4-19(7-15)28-22-20-16(5-6-30(20)27-13-26-22)10-29-11-17-8-25-9-18(17)12-29/h2-7,13,17-18,23-25H,8-12H2,1H3,(H,26,27,28)/b23-14+,24-21-
InChIKeyZYAWEXNDUWYRAB-YUPNQUPXSA-N
MW434.57 g/mol
LogP3.18
Rot. Bonds5

About ethanimidoyl 3-[[5-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]benzenecarboximidothioate

ethanimidoyl 3-[[5-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]benzenecarboximidothioate (PubChem CID 123988052) has the molecular formula C22H26N8S and a molecular weight of 434.57 g/mol. Its IUPAC name is ethanimidoyl 3-[[5-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]benzenecarboximidothioate.

Molecular Properties

Compound Nameethanimidoyl 3-[[5-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]benzenecarboximidothioate
PubChem CID123988052
Molecular FormulaC22H26N8S
Molecular Weight434.57 g/mol
Exact Mass434.20
IUPAC Nameethanimidoyl 3-[[5-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]benzenecarboximidothioate
SMILES[H]/N=C(\S/C(C)=N/[H])c1cccc(Nc2ncnn3ccc(CN4CC5CNCC5C4)c23)c1
InChIInChI=1S/C22H26N8S/c1-14(23)31-21(24)15-3-2-4-19(7-15)28-22-20-16(5-6-30(20)27-13-26-22)10-29-11-17-8-25-9-18(17)12-29/h2-7,13,17-18,23-25H,8-12H2,1H3,(H,26,27,28)/b23-14+,24-21-
InChIKeyZYAWEXNDUWYRAB-YUPNQUPXSA-N
XLogP3.18
TPSA105.19 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.57
LogP ≤ 53.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze ethanimidoyl 3-[[5-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]benzenecarboximidothioate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethanimidoyl 3-[[5-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]benzenecarboximidothioate?
The IUPAC name of ethanimidoyl 3-[[5-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]benzenecarboximidothioate (CID 123988052) is ethanimidoyl 3-[[5-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]benzenecarboximidothioate.
What is the SMILES notation for ethanimidoyl 3-[[5-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]benzenecarboximidothioate?
The canonical SMILES for ethanimidoyl 3-[[5-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]benzenecarboximidothioate is [H]/N=C(\S/C(C)=N/[H])c1cccc(Nc2ncnn3ccc(CN4CC5CNCC5C4)c23)c1.
What is the InChIKey of ethanimidoyl 3-[[5-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]benzenecarboximidothioate?
The InChIKey is ZYAWEXNDUWYRAB-YUPNQUPXSA-N. The full InChI is InChI=1S/C22H26N8S/c1-14(23)31-21(24)15-3-2-4-19(7-15)28-22-20-16(5-6-30(20)27-13-26-22)10-29-11-17-8-25-9-18(17)12-29/h2-7,13,17-18,23-25H,8-12H2,1H3,(H,26,27,28)/b23-14+,24-21-.
What are the key properties of ethanimidoyl 3-[[5-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]benzenecarboximidothioate?
ethanimidoyl 3-[[5-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]benzenecarboximidothioate has a molecular weight of 434.57 g/mol, XLogP of 3.18, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethanimidoyl 3-[[5-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]benzenecarboximidothioate is sourced from PubChem (CID 123988052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).